2-ethyl-3-methyl-1-benzofuran-7-amine hydrochloride

• ChemBase ID: 34462
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c12c(cccc1c(c(o2)CC)C)N.Cl
• Canonical SMILES: CCc1oc2c(c1C)cccc2N.Cl
• InChI: InChI=1S/C11H13NO.ClH/c1-3-10-7(2)8-5-4-6-9(12)11(8)13-10;/h4-6H,3,12H2,1-2H3;1H
• InChIKey: NFXLEHBNMAMTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-methyl-1-benzofuran-7-amine hydrochloride
• IUPAC Traditional name: 2-ethyl-3-methyl-1-benzofuran-7-amine hydrochloride
• Synonyms: 2-Ethyl-3-methyl-1-benzofuran-7-amine hydrochloride

Database IDs

• MDL Number: MFCD12027075
• PubChem SID: 160997769
• PubChem CID: 46736949

CALCULATED PROPERTIES

• Acid pKa: 18.754192
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5387688
• LogD (pH = 7.4): 2.5389462
• Log P: 2.5389483
• Molar Refractivity: 54.3144 cm^3
• Polarizability: 21.249096 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false